============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 15 0.840 -9.498 7.008 -5.676 -99.200 -91.000 HIS 26 0.900 14.296 9.208 1.594 -99.200 -91.000 TYR 30 0.840 2.784 19.313 -2.059 -99.200 -91.000 TYR 40 0.840 6.275 13.815 6.463 -99.200 -91.000 TYR 43 0.840 11.954 3.644 -2.129 -99.200 -91.000 PHE 56 1.000 0.295 14.757 -1.336 -99.200 -91.000 PHE 76 1.000 3.961 11.577 -8.912 -99.200 -91.000 TYR 79 0.840 10.889 4.028 -12.221 -99.200 -91.000 HIS 101 0.900 -16.775 -13.760 18.462 -99.200 -91.000 HIS 102 0.900 -17.381 -16.090 10.928 -99.200 -91.000 HIS 103 0.900 -20.023 -11.985 6.855 -99.200 -91.000 HIS 104 0.900 -21.398 -18.926 8.438 -99.200 -91.000 HIS 105 0.900 -25.669 -13.352 9.912 -99.200 -91.000 HIS 106 0.900 -24.729 -16.036 0.230 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k75A2 SER 1 HA 0.09 -0.03 -0.32 -0.75 4.49 3.48 2k75A2 SER 1 HB2 0.02 0.01 -0.02 -0.04 3.95 3.92 2k75A2 SER 1 HB3 0.04 -0.25 0.06 -0.04 3.93 3.74 2k75A2 ASP 2 H 0.04 0.27 0.12 -0.55 8.40 8.29 2k75A2 ASP 2 HA 0.03 0.02 0.51 -0.75 4.63 4.43 2k75A2 ASP 2 HB2 0.03 0.01 0.12 -0.04 2.71 2.83 2k75A2 ASP 2 HB3 0.03 0.01 0.03 -0.04 2.70 2.73 2k75A2 LEU 3 H 0.02 0.07 0.17 -0.55 8.37 8.09 2k75A2 LEU 3 HA 0.03 0.20 0.55 -0.75 4.35 4.37 2k75A2 LEU 3 HB2 0.02 -0.00 0.07 -0.04 1.64 1.69 2k75A2 LEU 3 HB3 0.02 -0.05 0.14 -0.04 1.64 1.71 2k75A2 LEU 3 HG 0.02 -0.02 -0.35 -0.04 1.64 1.25 2k75A2 LEU 3 HD13 0.02 0.01 -0.04 -0.04 0.93 0.88 2k75A2 LEU 3 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.78 2k75A2 VAL 4 H 0.02 0.53 0.36 -0.55 8.24 8.60 2k75A2 VAL 4 HA 0.02 0.09 0.76 -0.75 4.13 4.25 2k75A2 VAL 4 HB 0.02 -0.07 0.03 -0.04 2.12 2.05 2k75A2 VAL 4 HG13 0.02 0.07 -0.27 -0.04 0.97 0.75 2k75A2 VAL 4 HG23 0.02 0.04 -0.13 -0.04 0.95 0.84 2k75A2 LYS 5 H 0.02 0.12 0.12 -0.55 8.42 8.13 2k75A2 LYS 5 HA 0.02 0.13 0.56 -0.75 4.32 4.27 2k75A2 LYS 5 HB2 0.01 0.04 0.12 -0.04 1.87 2.01 2k75A2 LYS 5 HB3 0.02 -0.13 0.10 -0.04 1.79 1.74 2k75A2 LYS 5 HG2 0.01 0.04 0.06 -0.04 1.46 1.53 2k75A2 LYS 5 HG3 0.01 0.03 0.08 -0.04 1.46 1.55 2k75A2 LYS 5 HD2 0.01 -0.04 -0.12 -0.04 1.69 1.50 2k75A2 LYS 5 HD3 0.01 0.03 0.07 -0.04 1.68 1.74 2k75A2 LYS 5 HE2 0.01 0.05 -0.01 -0.04 2.99 3.00 2k75A2 LYS 5 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2k75A2 ILE 6 H 0.02 0.15 0.19 -0.55 8.25 8.06 2k75A2 ILE 6 HA 0.03 0.17 0.34 -0.75 4.18 3.96 2k75A2 ILE 6 HB 0.03 -0.13 0.02 -0.04 1.89 1.77 2k75A2 ILE 6 HG12 0.02 -0.04 0.14 -0.04 1.49 1.58 2k75A2 ILE 6 HG13 0.03 0.07 -0.08 -0.04 1.21 1.19 2k75A2 ILE 6 HG23 0.04 0.04 -0.27 -0.04 0.93 0.69 2k75A2 ILE 6 HD13 0.03 0.03 -0.10 -0.04 0.88 0.80 2k75A2 ARG 7 H 0.02 0.02 -0.10 -0.55 8.46 7.85 2k75A2 ARG 7 HA 0.02 0.16 0.41 -0.75 4.34 4.17 2k75A2 ARG 7 HB2 0.02 -0.06 0.01 -0.04 1.90 1.82 2k75A2 ARG 7 HB3 0.01 0.07 0.03 -0.04 1.80 1.87 2k75A2 ARG 7 HG2 0.02 0.07 -0.00 -0.04 1.67 1.72 2k75A2 ARG 7 HG3 0.02 -0.15 -0.05 -0.04 1.67 1.44 2k75A2 ARG 7 HD2 0.01 0.03 -0.01 -0.04 3.22 3.22 2k75A2 ARG 7 HD3 0.02 0.08 -0.05 -0.04 3.22 3.23 2k75A2 ASP 8 H 0.02 -0.02 -0.76 -0.55 8.40 7.09 2k75A2 ASP 8 HA 0.01 0.10 0.45 -0.75 4.63 4.44 2k75A2 ASP 8 HB2 0.01 -0.11 0.04 -0.04 2.71 2.60 2k75A2 ASP 8 HB3 0.01 0.10 -0.00 -0.04 2.70 2.77 2k75A2 VAL 9 H 0.02 0.25 -0.67 -0.55 8.24 7.29 2k75A2 VAL 9 HA 0.01 -0.01 0.40 -0.75 4.13 3.78 2k75A2 VAL 9 HB 0.02 0.11 0.09 -0.04 2.12 2.31 2k75A2 VAL 9 HG13 0.02 -0.03 -0.22 -0.04 0.97 0.70 2k75A2 VAL 9 HG23 0.02 0.00 -0.05 -0.04 0.95 0.89 2k75A2 SER 10 H -0.00 0.27 0.22 -0.55 8.46 8.39 2k75A2 SER 10 HA -0.01 0.09 0.47 -0.75 4.49 4.29 2k75A2 SER 10 HB2 -0.01 0.05 -0.10 -0.04 3.95 3.85 2k75A2 SER 10 HB3 -0.01 -0.12 0.07 -0.04 3.93 3.83 2k75A2 LEU 11 H -0.03 0.18 0.09 -0.55 8.37 8.06 2k75A2 LEU 11 HA -0.05 0.18 0.34 -0.75 4.35 4.07 2k75A2 LEU 11 HB2 -0.04 -0.02 0.02 -0.04 1.64 1.56 2k75A2 LEU 11 HB3 -0.05 0.04 0.07 -0.04 1.64 1.66 2k75A2 LEU 11 HG -0.05 -0.06 -0.04 -0.04 1.64 1.45 2k75A2 LEU 11 HD13 -0.06 -0.00 -0.04 -0.04 0.93 0.79 2k75A2 LEU 11 HD23 -0.08 0.01 -0.10 -0.04 0.89 0.68 2k75A2 SER 12 H -0.02 -0.09 -0.97 -0.55 8.46 6.83 2k75A2 SER 12 HA -0.02 0.02 0.33 -0.75 4.49 4.07 2k75A2 SER 12 HB2 -0.01 -0.00 -0.01 -0.04 3.95 3.89 2k75A2 SER 12 HB3 -0.01 -0.05 0.02 -0.04 3.93 3.84 2k75A2 THR 13 H -0.02 0.32 -0.24 -0.55 8.28 7.79 2k75A2 THR 13 HA -0.01 0.18 0.88 -0.75 4.39 4.69 2k75A2 THR 13 HB 0.01 0.05 -0.05 -0.04 4.32 4.30 2k75A2 THR 13 HG23 0.00 -0.01 -0.14 -0.04 1.22 1.03 2k75A2 PRO 14 HA -0.22 0.10 0.50 -0.51 4.44 4.30 2k75A2 PRO 14 HB2 -0.27 0.02 0.06 -0.04 2.28 2.05 2k75A2 PRO 14 HB3 -0.10 0.02 0.12 -0.04 2.02 2.01 2k75A2 PRO 14 HG2 0.12 -0.04 0.21 -0.04 2.03 2.28 2k75A2 PRO 14 HG3 0.05 0.04 0.13 -0.04 2.03 2.20 2k75A2 PRO 14 HD2 0.02 0.12 0.24 -0.04 3.68 4.02 2k75A2 PRO 14 HD3 -0.01 0.19 0.21 -0.04 3.65 4.00 2k75A2 TYR 15 H 0.07 0.15 0.12 -0.55 8.29 8.08 2k75A2 TYR 15 HA 0.02 0.34 1.00 -0.75 4.56 5.16 2k75A2 TYR 15 HB2 0.01 -0.00 0.10 -0.04 3.06 3.13 2k75A2 TYR 15 HB3 0.02 -0.03 -0.07 -0.04 2.98 2.85 2k75A2 TYR 15 HD2 0.02 0.09 -0.23 -0.04 7.15 6.98 2k75A2 TYR 15 HE2 0.02 -0.04 -0.04 -0.04 6.85 6.76 2k75A2 VAL 16 H 0.12 0.52 0.17 -0.55 8.24 8.50 2k75A2 VAL 16 HA 0.07 0.16 0.67 -0.75 4.13 4.27 2k75A2 VAL 16 HB 0.04 0.04 -0.02 -0.04 2.12 2.14 2k75A2 VAL 16 HG13 0.02 0.00 -0.33 -0.04 0.97 0.63 2k75A2 VAL 16 HG23 0.03 -0.02 -0.25 -0.04 0.95 0.67 2k75A2 SER 17 H 0.04 0.55 0.01 -0.55 8.46 8.51 2k75A2 SER 17 HA 0.04 0.16 0.95 -0.75 4.49 4.89 2k75A2 SER 17 HB2 0.03 -0.08 -0.18 -0.04 3.95 3.69 2k75A2 SER 17 HB3 0.03 0.07 0.08 -0.04 3.93 4.07 2k75A2 VAL 18 H 0.03 0.44 0.31 -0.55 8.24 8.47 2k75A2 VAL 18 HA 0.02 0.18 0.83 -0.75 4.13 4.41 2k75A2 VAL 18 HB 0.02 -0.03 -0.04 -0.04 2.12 2.03 2k75A2 VAL 18 HG13 0.03 0.05 -0.33 -0.04 0.97 0.68 2k75A2 VAL 18 HG23 0.02 -0.00 -0.13 -0.04 0.95 0.80 2k75A2 ILE 19 H 0.02 0.22 0.15 -0.55 8.25 8.09 2k75A2 ILE 19 HA 0.01 0.22 0.97 -0.75 4.18 4.62 2k75A2 ILE 19 HB 0.01 0.01 -0.14 -0.04 1.89 1.73 2k75A2 ILE 19 HG12 0.01 -0.01 -0.23 -0.04 1.49 1.22 2k75A2 ILE 19 HG13 0.01 0.08 -0.07 -0.04 1.21 1.19 2k75A2 ILE 19 HG23 0.01 -0.01 0.02 -0.04 0.93 0.91 2k75A2 ILE 19 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 2k75A2 GLY 20 H 0.01 0.61 0.29 -0.55 8.43 8.80 2k75A2 GLY 20 HA2 0.01 0.01 0.40 -0.51 4.01 3.92 2k75A2 GLY 20 HA3 0.02 0.08 0.40 -0.51 4.01 3.99 2k75A2 LYS 21 H 0.02 0.45 0.32 -0.55 8.42 8.66 2k75A2 LYS 21 HA 0.01 0.37 1.01 -0.75 4.32 4.95 2k75A2 LYS 21 HB2 0.00 0.01 -0.28 -0.04 1.87 1.56 2k75A2 LYS 21 HB3 0.01 -0.02 -0.16 -0.04 1.79 1.58 2k75A2 LYS 21 HG2 0.01 0.07 0.18 -0.04 1.46 1.69 2k75A2 LYS 21 HG3 0.02 -0.04 -0.19 -0.04 1.46 1.20 2k75A2 LYS 21 HD2 0.00 0.03 -0.07 -0.04 1.69 1.61 2k75A2 LYS 21 HD3 0.01 0.01 -0.03 -0.04 1.68 1.62 2k75A2 LYS 21 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 2k75A2 LYS 21 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.86 2k75A2 ILE 22 H 0.00 0.46 0.24 -0.55 8.25 8.40 2k75A2 ILE 22 HA 0.03 0.29 0.82 -0.75 4.18 4.56 2k75A2 ILE 22 HB -0.01 0.03 0.09 -0.04 1.89 1.96 2k75A2 ILE 22 HG12 -0.01 -0.01 -0.18 -0.04 1.49 1.25 2k75A2 ILE 22 HG13 0.00 0.02 -0.24 -0.04 1.21 0.95 2k75A2 ILE 22 HG23 -0.00 -0.02 -0.35 -0.04 0.93 0.52 2k75A2 ILE 22 HD13 -0.00 0.01 -0.14 -0.04 0.88 0.71 2k75A2 THR 23 H 0.07 0.95 0.45 -0.55 8.28 9.20 2k75A2 THR 23 HA 0.01 -0.06 0.94 -0.75 4.39 4.54 2k75A2 THR 23 HB 0.06 0.04 0.06 -0.04 4.32 4.44 2k75A2 THR 23 HG23 0.01 -0.00 0.01 -0.04 1.22 1.19 2k75A2 GLY 24 H -0.01 0.07 0.12 -0.55 8.43 8.07 2k75A2 GLY 24 HA2 -0.09 -0.01 0.42 -0.51 4.01 3.83 2k75A2 GLY 24 HA3 0.04 0.10 0.46 -0.51 4.01 4.10 2k75A2 ILE 25 H -0.16 0.06 0.11 -0.55 8.25 7.71 2k75A2 ILE 25 HA -0.09 0.24 0.74 -0.75 4.18 4.32 2k75A2 ILE 25 HB -0.06 -0.03 0.12 -0.04 1.89 1.88 2k75A2 ILE 25 HG12 -0.05 -0.16 -0.10 -0.04 1.49 1.14 2k75A2 ILE 25 HG13 -0.04 0.13 -0.16 -0.04 1.21 1.10 2k75A2 ILE 25 HG23 0.07 0.04 -0.12 -0.04 0.93 0.87 2k75A2 ILE 25 HD13 -0.03 0.02 -0.61 -0.04 0.88 0.22 2k75A2 HIS 26 H 0.00 0.71 0.39 -0.55 8.41 8.96 2k75A2 HIS 26 HA 0.01 0.10 0.92 -0.75 4.63 4.90 2k75A2 HIS 26 HB2 -0.05 0.03 0.08 -0.04 3.26 3.27 2k75A2 HIS 26 HB3 -0.04 0.00 -0.01 -0.04 3.20 3.11 2k75A2 HIS 26 HD2 0.02 0.05 -0.15 -0.04 6.97 6.85 2k75A2 HIS 26 HE1 0.03 -0.03 -0.06 -0.04 7.75 7.65 2k75A2 LYS 27 H 0.05 0.17 0.19 -0.55 8.42 8.27 2k75A2 LYS 27 HA -0.28 0.23 1.00 -0.75 4.32 4.52 2k75A2 LYS 27 HB2 -0.06 -0.01 -0.01 -0.04 1.87 1.75 2k75A2 LYS 27 HB3 -0.05 -0.02 0.12 -0.04 1.79 1.80 2k75A2 LYS 27 HG2 -0.18 0.00 -0.23 -0.04 1.46 1.01 2k75A2 LYS 27 HG3 -0.62 0.03 -0.00 -0.04 1.46 0.82 2k75A2 LYS 27 HD2 -0.02 0.00 -0.04 -0.04 1.69 1.59 2k75A2 LYS 27 HD3 -0.04 -0.01 -0.05 -0.04 1.68 1.54 2k75A2 LYS 27 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.89 2k75A2 LYS 27 HE3 -0.10 -0.01 -0.09 -0.04 2.99 2.75 2k75A2 LYS 28 H -0.21 0.62 0.41 -0.55 8.42 8.68 2k75A2 LYS 28 HA -0.05 0.12 0.81 -0.75 4.32 4.45 2k75A2 LYS 28 HB2 -0.09 0.03 -0.01 -0.04 1.87 1.76 2k75A2 LYS 28 HB3 -0.04 0.02 0.05 -0.04 1.79 1.78 2k75A2 LYS 28 HG2 -0.05 0.04 -0.01 -0.04 1.46 1.41 2k75A2 LYS 28 HG3 -0.06 -0.07 -0.67 -0.04 1.46 0.62 2k75A2 LYS 28 HD2 -0.11 -0.00 -0.13 -0.04 1.69 1.40 2k75A2 LYS 28 HD3 -0.08 -0.00 -0.06 -0.04 1.68 1.50 2k75A2 LYS 28 HE2 -0.09 -0.02 -0.13 -0.04 2.99 2.70 2k75A2 LYS 28 HE3 -0.12 -0.01 -0.08 -0.04 2.99 2.74 2k75A2 GLU 29 H 0.01 0.19 0.19 -0.55 8.60 8.45 2k75A2 GLU 29 HA 0.09 0.22 0.99 -0.75 4.29 4.83 2k75A2 GLU 29 HB2 -0.00 -0.02 0.06 -0.04 2.09 2.09 2k75A2 GLU 29 HB3 -0.02 0.02 -0.06 -0.04 1.99 1.89 2k75A2 GLU 29 HG2 -0.03 0.02 -0.14 -0.04 2.34 2.15 2k75A2 GLU 29 HG3 -0.03 -0.07 -0.35 -0.04 2.34 1.84 2k75A2 TYR 30 H -0.01 0.53 0.29 -0.55 8.29 8.55 2k75A2 TYR 30 HA 0.00 0.13 0.78 -0.75 4.56 4.71 2k75A2 TYR 30 HB2 0.03 0.01 0.06 -0.04 3.06 3.12 2k75A2 TYR 30 HB3 0.02 0.02 -0.21 -0.04 2.98 2.78 2k75A2 TYR 30 HD2 0.05 0.01 -0.15 -0.04 7.15 7.02 2k75A2 TYR 30 HE2 0.09 -0.01 -0.34 -0.04 6.85 6.54 2k75A2 GLU 31 H 0.10 0.15 0.16 -0.55 8.60 8.46 2k75A2 GLU 31 HA -0.14 0.19 0.78 -0.75 4.29 4.37 2k75A2 GLU 31 HB2 -0.01 -0.00 0.02 -0.04 2.09 2.06 2k75A2 GLU 31 HB3 0.02 -0.01 0.08 -0.04 1.99 2.05 2k75A2 GLU 31 HG2 -0.05 0.03 -0.17 -0.04 2.34 2.12 2k75A2 GLU 31 HG3 -0.01 0.01 -0.09 -0.04 2.34 2.21 2k75A2 SER 32 H -0.13 0.86 0.35 -0.55 8.46 8.99 2k75A2 SER 32 HA 0.02 0.04 0.64 -0.75 4.49 4.43 2k75A2 SER 32 HB2 0.20 0.10 -0.19 -0.04 3.95 4.02 2k75A2 SER 32 HB3 -0.10 0.03 -0.06 -0.04 3.93 3.77 2k75A2 ASP 33 H -0.00 0.19 0.15 -0.55 8.40 8.19 2k75A2 ASP 33 HA -0.01 0.05 0.33 -0.75 4.63 4.25 2k75A2 ASP 33 HB2 -0.03 0.18 -0.16 -0.04 2.71 2.66 2k75A2 ASP 33 HB3 -0.02 0.03 0.21 -0.04 2.70 2.88 2k75A2 GLY 34 H -0.02 -0.00 -0.43 -0.55 8.43 7.43 2k75A2 GLY 34 HA2 -0.02 -0.03 0.22 -0.51 4.01 3.67 2k75A2 GLY 34 HA3 -0.02 0.10 0.44 -0.51 4.01 4.03 2k75A2 THR 35 H -0.05 0.46 -0.41 -0.55 8.28 7.74 2k75A2 THR 35 HA -0.05 0.12 0.80 -0.75 4.39 4.51 2k75A2 THR 35 HB -0.05 -0.02 0.04 -0.04 4.32 4.24 2k75A2 THR 35 HG23 -0.03 0.09 -0.20 -0.04 1.22 1.03 2k75A2 THR 36 H -0.08 0.16 0.15 -0.55 8.28 7.97 2k75A2 THR 36 HA -0.23 0.27 0.96 -0.75 4.39 4.64 2k75A2 THR 36 HB -0.07 -0.01 0.13 -0.04 4.32 4.33 2k75A2 THR 36 HG23 -0.09 0.02 -0.16 -0.04 1.22 0.94 2k75A2 LYS 37 H -0.58 0.54 0.34 -0.55 8.42 8.18 2k75A2 LYS 37 HA -0.09 0.13 0.90 -0.75 4.32 4.51 2k75A2 LYS 37 HB2 -0.57 -0.01 0.03 -0.04 1.87 1.28 2k75A2 LYS 37 HB3 0.06 0.03 0.02 -0.04 1.79 1.86 2k75A2 LYS 37 HG2 -0.05 0.05 -0.09 -0.04 1.46 1.32 2k75A2 LYS 37 HG3 -0.18 -0.02 -0.50 -0.04 1.46 0.72 2k75A2 LYS 37 HD2 -0.06 -0.02 -0.10 -0.04 1.69 1.46 2k75A2 LYS 37 HD3 0.03 -0.01 -0.06 -0.04 1.68 1.60 2k75A2 LYS 37 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.87 2k75A2 LYS 37 HE3 -0.06 0.05 -0.13 -0.04 2.99 2.81 2k75A2 SER 38 H 0.04 0.13 0.19 -0.55 8.46 8.27 2k75A2 SER 38 HA 0.04 0.17 0.82 -0.75 4.49 4.77 2k75A2 SER 38 HB2 -0.17 0.05 0.05 -0.04 3.95 3.84 2k75A2 SER 38 HB3 -0.02 -0.01 0.08 -0.04 3.93 3.94 2k75A2 VAL 39 H -0.06 0.82 0.46 -0.55 8.24 8.91 2k75A2 VAL 39 HA -0.01 0.13 1.05 -0.75 4.13 4.55 2k75A2 VAL 39 HB 0.07 -0.02 -0.21 -0.04 2.12 1.92 2k75A2 VAL 39 HG13 -0.15 0.03 -0.13 -0.04 0.97 0.68 2k75A2 VAL 39 HG23 -0.75 0.00 -0.26 -0.04 0.95 -0.10 2k75A2 TYR 40 H 0.04 0.79 0.40 -0.55 8.29 8.97 2k75A2 TYR 40 HA -0.05 0.24 1.05 -0.75 4.56 5.04 2k75A2 TYR 40 HB2 -0.08 0.07 0.17 -0.04 3.06 3.17 2k75A2 TYR 40 HB3 -0.06 -0.04 0.02 -0.04 2.98 2.85 2k75A2 TYR 40 HD2 -0.02 0.03 -0.10 -0.04 7.15 7.01 2k75A2 TYR 40 HE2 0.01 -0.01 -0.18 -0.04 6.85 6.63 2k75A2 GLN 41 H 0.01 0.75 0.46 -0.55 8.47 9.14 2k75A2 GLN 41 HA -0.11 0.32 1.07 -0.75 4.36 4.88 2k75A2 GLN 41 HB2 -0.07 -0.04 0.06 -0.04 2.15 2.06 2k75A2 GLN 41 HB3 -0.16 0.02 0.12 -0.04 2.02 1.95 2k75A2 GLN 41 HG2 -0.23 0.06 -0.01 -0.04 2.40 2.18 2k75A2 GLN 41 HG3 -0.19 -0.07 -0.47 -0.04 2.39 1.62 2k75A2 GLN 41 HE21 -0.31 -0.02 -0.17 -0.04 6.97 6.43 2k75A2 GLN 41 HE22 -0.27 -0.02 -0.12 -0.04 7.69 7.24 2k75A2 GLY 42 H -0.17 0.46 0.38 -0.55 8.43 8.55 2k75A2 GLY 42 HA2 -0.01 0.12 0.52 -0.51 4.01 4.13 2k75A2 GLY 42 HA3 -0.03 0.06 0.42 -0.51 4.01 3.96 2k75A2 TYR 43 H 0.15 0.60 0.36 -0.55 8.29 8.85 2k75A2 TYR 43 HA 0.01 0.24 1.02 -0.75 4.56 5.08 2k75A2 TYR 43 HB2 0.01 0.02 0.14 -0.04 3.06 3.19 2k75A2 TYR 43 HB3 0.01 -0.02 -0.02 -0.04 2.98 2.91 2k75A2 TYR 43 HD2 0.03 0.06 -0.07 -0.04 7.15 7.14 2k75A2 TYR 43 HE2 0.01 0.00 -0.07 -0.04 6.85 6.75 2k75A2 ILE 44 H 0.10 0.58 0.32 -0.55 8.25 8.70 2k75A2 ILE 44 HA 0.05 0.36 1.03 -0.75 4.18 4.87 2k75A2 ILE 44 HB 0.02 -0.02 -0.20 -0.04 1.89 1.64 2k75A2 ILE 44 HG12 0.03 -0.01 -0.34 -0.04 1.49 1.13 2k75A2 ILE 44 HG13 0.02 0.06 -0.36 -0.04 1.21 0.89 2k75A2 ILE 44 HG23 0.03 0.05 -0.05 -0.04 0.93 0.92 2k75A2 ILE 44 HD13 0.01 -0.01 -0.29 -0.04 0.88 0.56 2k75A2 GLU 45 H 0.04 0.48 0.34 -0.55 8.60 8.91 2k75A2 GLU 45 HA 0.04 0.30 1.05 -0.75 4.29 4.92 2k75A2 GLU 45 HB2 0.02 0.04 0.01 -0.04 2.09 2.12 2k75A2 GLU 45 HB3 0.04 -0.04 -0.14 -0.04 1.99 1.81 2k75A2 GLU 45 HG2 0.03 0.05 0.09 -0.04 2.34 2.47 2k75A2 GLU 45 HG3 0.02 -0.05 -0.15 -0.04 2.34 2.12 2k75A2 ASP 46 H 0.02 0.45 0.07 -0.55 8.40 8.39 2k75A2 ASP 46 HA 0.01 0.04 0.56 -0.75 4.63 4.49 2k75A2 ASP 46 HB2 0.01 -0.02 0.18 -0.04 2.71 2.84 2k75A2 ASP 46 HB3 0.02 0.08 0.29 -0.04 2.70 3.04 2k75A2 ASP 47 H 0.01 0.17 0.05 -0.55 8.40 8.08 2k75A2 ASP 47 HA 0.01 0.05 0.38 -0.75 4.63 4.32 2k75A2 ASP 47 HB2 0.01 0.00 -0.02 -0.04 2.71 2.66 2k75A2 ASP 47 HB3 0.01 -0.00 0.10 -0.04 2.70 2.77 2k75A2 THR 48 H 0.01 0.35 0.57 -0.55 8.28 8.66 2k75A2 THR 48 HA 0.01 0.02 0.41 -0.75 4.39 4.08 2k75A2 THR 48 HB 0.02 -0.09 0.15 -0.04 4.32 4.35 2k75A2 THR 48 HG23 0.01 0.01 0.21 -0.04 1.22 1.41 2k75A2 ALA 49 H 0.02 0.06 -0.04 -0.55 8.40 7.89 2k75A2 ALA 49 HA 0.02 0.21 0.51 -0.75 4.34 4.32 2k75A2 ALA 49 HB3 0.03 0.03 0.01 -0.04 1.41 1.43 2k75A2 ARG 50 H 0.04 0.25 0.18 -0.55 8.46 8.38 2k75A2 ARG 50 HA 0.06 0.33 0.99 -0.75 4.34 4.96 2k75A2 ARG 50 HB2 0.09 0.02 -0.05 -0.04 1.90 1.93 2k75A2 ARG 50 HB3 0.04 -0.03 -0.21 -0.04 1.80 1.56 2k75A2 ARG 50 HG2 0.04 -0.07 0.07 -0.04 1.67 1.67 2k75A2 ARG 50 HG3 0.08 0.03 -0.21 -0.04 1.67 1.54 2k75A2 ARG 50 HD2 -0.01 -0.01 -0.09 -0.04 3.22 3.07 2k75A2 ARG 50 HD3 -0.03 0.01 -0.05 -0.04 3.22 3.11 2k75A2 ILE 51 H 0.09 0.54 0.36 -0.55 8.25 8.69 2k75A2 ILE 51 HA 0.11 0.13 0.78 -0.75 4.18 4.45 2k75A2 ILE 51 HB 0.06 0.00 -0.19 -0.04 1.89 1.72 2k75A2 ILE 51 HG12 0.05 0.17 0.04 -0.04 1.49 1.71 2k75A2 ILE 51 HG13 0.08 0.05 0.18 -0.04 1.21 1.48 2k75A2 ILE 51 HG23 0.04 0.02 -0.12 -0.04 0.93 0.83 2k75A2 ILE 51 HD13 0.05 -0.03 -0.20 -0.04 0.88 0.66 2k75A2 ARG 52 H 0.07 0.25 0.26 -0.55 8.46 8.48 2k75A2 ARG 52 HA -0.26 0.19 0.77 -0.75 4.34 4.28 2k75A2 ARG 52 HB2 -0.01 0.08 0.13 -0.04 1.90 2.06 2k75A2 ARG 52 HB3 -0.19 0.02 0.07 -0.04 1.80 1.66 2k75A2 ARG 52 HG2 -0.37 0.02 0.02 -0.04 1.67 1.30 2k75A2 ARG 52 HG3 0.07 -0.05 0.06 -0.04 1.67 1.71 2k75A2 ARG 52 HD2 -0.05 -0.02 -0.02 -0.04 3.22 3.09 2k75A2 ARG 52 HD3 0.01 0.04 -0.04 -0.04 3.22 3.19 2k75A2 ILE 53 H -0.21 0.54 0.44 -0.55 8.25 8.47 2k75A2 ILE 53 HA -0.04 0.12 0.95 -0.75 4.18 4.45 2k75A2 ILE 53 HB -0.04 0.03 -0.03 -0.04 1.89 1.80 2k75A2 ILE 53 HG12 -0.09 0.11 -0.28 -0.04 1.49 1.20 2k75A2 ILE 53 HG13 -0.09 -0.08 -0.19 -0.04 1.21 0.81 2k75A2 ILE 53 HG23 -0.01 0.02 -0.26 -0.04 0.93 0.63 2k75A2 ILE 53 HD13 -0.02 -0.01 -0.30 -0.04 0.88 0.51 2k75A2 SER 54 H -0.08 0.71 0.35 -0.55 8.46 8.89 2k75A2 SER 54 HA -0.20 0.32 0.96 -0.75 4.49 4.81 2k75A2 SER 54 HB2 -0.26 0.00 -0.23 -0.04 3.95 3.42 2k75A2 SER 54 HB3 -0.23 -0.05 -0.02 -0.04 3.93 3.59 2k75A2 SER 55 H -0.22 0.79 0.35 -0.55 8.46 8.83 2k75A2 SER 55 HA -0.18 0.19 1.04 -0.75 4.49 4.79 2k75A2 SER 55 HB2 -0.01 0.03 0.02 -0.04 3.95 3.94 2k75A2 SER 55 HB3 -0.05 -0.04 -0.15 -0.04 3.93 3.65 2k75A2 PHE 56 H 0.06 0.53 0.27 -0.55 8.34 8.65 2k75A2 PHE 56 HA 0.12 0.15 0.90 -0.75 4.62 5.04 2k75A2 PHE 56 HB2 0.08 -0.03 0.21 -0.04 3.15 3.37 2k75A2 PHE 56 HB3 0.15 0.03 0.02 -0.04 3.06 3.22 2k75A2 PHE 56 HD2 0.05 0.10 -0.09 -0.04 7.28 7.30 2k75A2 PHE 56 HE2 -0.45 -0.00 -0.17 -0.04 7.38 6.72 2k75A2 PHE 56 HZ -0.16 0.01 -0.14 -0.04 7.32 6.98 2k75A2 GLY 57 H 0.29 0.50 0.26 -0.55 8.43 8.93 2k75A2 GLY 57 HA2 0.23 -0.01 0.37 -0.51 4.01 4.08 2k75A2 GLY 57 HA3 0.17 0.05 0.42 -0.51 4.01 4.14 2k75A2 LYS 58 H 0.14 0.24 -1.31 -0.55 8.42 6.94 2k75A2 LYS 58 HA -0.02 0.03 0.45 -0.75 4.32 4.03 2k75A2 LYS 58 HB2 0.02 -0.10 -0.11 -0.04 1.87 1.65 2k75A2 LYS 58 HB3 -0.03 0.04 -0.11 -0.04 1.79 1.65 2k75A2 LYS 58 HG2 0.03 -0.01 -0.04 -0.04 1.46 1.39 2k75A2 LYS 58 HG3 0.08 0.14 -0.04 -0.04 1.46 1.60 2k75A2 LYS 58 HD2 0.05 -0.04 -0.13 -0.04 1.69 1.54 2k75A2 LYS 58 HD3 0.02 -0.04 -0.11 -0.04 1.68 1.50 2k75A2 LYS 58 HE2 0.04 -0.03 -0.05 -0.04 2.99 2.91 2k75A2 LYS 58 HE3 0.07 -0.04 -0.15 -0.04 2.99 2.83 2k75A2 GLN 59 H -0.15 0.12 0.13 -0.55 8.47 8.02 2k75A2 GLN 59 HA -1.00 0.11 0.64 -0.75 4.36 3.35 2k75A2 GLN 59 HB2 -0.29 0.05 0.01 -0.04 2.15 1.88 2k75A2 GLN 59 HB3 -0.18 -0.02 0.03 -0.04 2.02 1.81 2k75A2 GLN 59 HG2 -0.16 -0.02 -0.07 -0.04 2.40 2.11 2k75A2 GLN 59 HG3 -0.23 0.06 -0.22 -0.04 2.39 1.96 2k75A2 GLN 59 HE21 -0.18 0.28 0.08 -0.04 6.97 7.11 2k75A2 GLN 59 HE22 -0.06 -0.03 -0.00 -0.04 7.69 7.56 2k75A2 LEU 60 H -0.39 0.18 0.10 -0.55 8.37 7.72 2k75A2 LEU 60 HA -0.10 0.16 0.74 -0.75 4.35 4.40 2k75A2 LEU 60 HB2 -0.07 -0.02 -0.14 -0.04 1.64 1.36 2k75A2 LEU 60 HB3 -0.05 0.01 -0.14 -0.04 1.64 1.41 2k75A2 LEU 60 HG -0.12 -0.00 -0.65 -0.04 1.64 0.82 2k75A2 LEU 60 HD13 -0.03 -0.00 -0.29 -0.04 0.93 0.57 2k75A2 LEU 60 HD23 -0.06 0.06 -0.19 -0.04 0.89 0.67 2k75A2 GLN 61 H -0.05 0.21 0.08 -0.55 8.47 8.16 2k75A2 GLN 61 HA -0.04 0.13 0.86 -0.75 4.36 4.55 2k75A2 GLN 61 HB2 -0.03 -0.02 0.04 -0.04 2.15 2.09 2k75A2 GLN 61 HB3 -0.03 0.08 -0.02 -0.04 2.02 2.01 2k75A2 GLN 61 HG2 -0.04 0.04 -0.07 -0.04 2.40 2.28 2k75A2 GLN 61 HG3 -0.06 -0.06 -0.46 -0.04 2.39 1.77 2k75A2 GLN 61 HE21 -0.04 0.00 -0.10 -0.04 6.97 6.79 2k75A2 GLN 61 HE22 -0.03 0.01 -0.06 -0.04 7.69 7.57 2k75A2 ASP 62 H -0.03 0.12 0.12 -0.55 8.40 8.07 2k75A2 ASP 62 HA -0.01 0.23 0.50 -0.75 4.63 4.59 2k75A2 ASP 62 HB2 -0.03 -0.07 0.16 -0.04 2.71 2.72 2k75A2 ASP 62 HB3 -0.02 0.05 0.16 -0.04 2.70 2.85 2k75A2 SER 63 H -0.00 0.66 0.40 -0.55 8.46 8.97 2k75A2 SER 63 HA -0.00 -0.02 0.29 -0.75 4.49 4.00 2k75A2 SER 63 HB2 -0.00 -0.05 0.15 -0.04 3.95 4.00 2k75A2 SER 63 HB3 -0.01 -0.11 -0.34 -0.04 3.93 3.44 2k75A2 ASP 64 H -0.01 0.32 -0.24 -0.55 8.40 7.93 2k75A2 ASP 64 HA -0.01 0.08 0.61 -0.75 4.63 4.56 2k75A2 ASP 64 HB2 -0.02 -0.00 -0.00 -0.04 2.71 2.65 2k75A2 ASP 64 HB3 -0.02 -0.00 -0.04 -0.04 2.70 2.60 2k75A2 VAL 65 H -0.01 0.20 0.24 -0.55 8.24 8.12 2k75A2 VAL 65 HA 0.00 0.21 0.79 -0.75 4.13 4.37 2k75A2 VAL 65 HB -0.00 0.07 0.23 -0.04 2.12 2.38 2k75A2 VAL 65 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.79 2k75A2 VAL 65 HG23 -0.00 0.00 0.01 -0.04 0.95 0.93 2k75A2 VAL 66 H 0.00 0.62 0.46 -0.55 8.24 8.77 2k75A2 VAL 66 HA -0.00 0.18 0.86 -0.75 4.13 4.41 2k75A2 VAL 66 HB -0.00 -0.01 -0.06 -0.04 2.12 2.01 2k75A2 VAL 66 HG13 -0.01 -0.01 -0.33 -0.04 0.97 0.58 2k75A2 VAL 66 HG23 -0.01 0.00 -0.15 -0.04 0.95 0.75 2k75A2 ARG 67 H 0.00 0.53 0.28 -0.55 8.46 8.73 2k75A2 ARG 67 HA 0.01 0.20 1.11 -0.75 4.34 4.90 2k75A2 ARG 67 HB2 0.01 -0.03 -0.02 -0.04 1.90 1.81 2k75A2 ARG 67 HB3 0.01 -0.04 0.15 -0.04 1.80 1.87 2k75A2 ARG 67 HG2 0.01 0.02 -0.30 -0.04 1.67 1.36 2k75A2 ARG 67 HG3 0.01 0.10 -0.03 -0.04 1.67 1.71 2k75A2 ARG 67 HD2 0.02 -0.01 -0.12 -0.04 3.22 3.06 2k75A2 ARG 67 HD3 0.01 -0.03 -0.08 -0.04 3.22 3.07 2k75A2 ILE 68 H 0.02 0.58 0.32 -0.55 8.25 8.61 2k75A2 ILE 68 HA 0.02 0.24 1.00 -0.75 4.18 4.69 2k75A2 ILE 68 HB 0.03 -0.08 0.11 -0.04 1.89 1.91 2k75A2 ILE 68 HG12 0.01 0.04 -0.19 -0.04 1.49 1.31 2k75A2 ILE 68 HG13 0.01 -0.05 -0.27 -0.04 1.21 0.86 2k75A2 ILE 68 HG23 0.03 0.01 -0.16 -0.04 0.93 0.77 2k75A2 ILE 68 HD13 0.01 -0.01 -0.17 -0.04 0.88 0.68 2k75A2 ASP 69 H 0.02 0.72 0.37 -0.55 8.40 8.97 2k75A2 ASP 69 HA 0.03 0.11 0.91 -0.75 4.63 4.93 2k75A2 ASP 69 HB2 0.01 0.02 0.12 -0.04 2.71 2.82 2k75A2 ASP 69 HB3 0.01 0.03 0.01 -0.04 2.70 2.70 2k75A2 ASN 70 H 0.04 0.21 0.06 -0.55 8.53 8.30 2k75A2 ASN 70 HA 0.05 0.05 0.25 -0.75 4.76 4.36 2k75A2 ASN 70 HB2 -0.03 -0.04 -0.12 -0.04 2.88 2.64 2k75A2 ASN 70 HB3 -0.01 0.11 0.19 -0.04 2.79 3.04 2k75A2 ASN 70 HD21 -0.09 0.16 -0.07 -0.04 7.03 6.98 2k75A2 ASN 70 HD22 -0.30 -0.06 -0.02 -0.04 7.74 7.32 2k75A2 ALA 71 H 0.09 0.26 -0.15 -0.55 8.40 8.06 2k75A2 ALA 71 HA 0.12 0.04 0.47 -0.75 4.34 4.21 2k75A2 ALA 71 HB3 0.07 -0.02 -0.08 -0.04 1.41 1.34 2k75A2 ARG 72 H 0.15 0.49 0.33 -0.55 8.46 8.87 2k75A2 ARG 72 HA -0.04 0.20 0.87 -0.75 4.34 4.61 2k75A2 ARG 72 HB2 0.27 -0.02 0.12 -0.04 1.90 2.23 2k75A2 ARG 72 HB3 0.13 -0.05 0.21 -0.04 1.80 2.05 2k75A2 ARG 72 HG2 -0.05 0.15 -0.20 -0.04 1.67 1.52 2k75A2 ARG 72 HG3 -0.25 0.04 0.08 -0.04 1.67 1.50 2k75A2 ARG 72 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 2k75A2 ARG 72 HD3 0.14 -0.05 -0.00 -0.04 3.22 3.28 2k75A2 VAL 73 H -0.17 0.53 0.34 -0.55 8.24 8.39 2k75A2 VAL 73 HA -0.00 0.07 0.69 -0.75 4.13 4.13 2k75A2 VAL 73 HB -0.10 0.12 0.22 -0.04 2.12 2.32 2k75A2 VAL 73 HG13 -0.03 -0.02 -0.24 -0.04 0.97 0.63 2k75A2 VAL 73 HG23 -0.03 0.01 -0.12 -0.04 0.95 0.77 2k75A2 ALA 74 H 0.01 0.63 0.41 -0.55 8.40 8.90 2k75A2 ALA 74 HA -0.11 0.12 0.74 -0.75 4.34 4.32 2k75A2 ALA 74 HB3 0.02 -0.01 -0.15 -0.04 1.41 1.24 2k75A2 GLN 75 H -0.31 0.19 0.10 -0.55 8.47 7.90 2k75A2 GLN 75 HA -0.04 0.30 0.90 -0.75 4.36 4.77 2k75A2 GLN 75 HB2 -0.09 0.01 -0.13 -0.04 2.15 1.89 2k75A2 GLN 75 HB3 -0.16 -0.02 0.10 -0.04 2.02 1.90 2k75A2 GLN 75 HG2 -0.07 -0.18 -0.39 -0.04 2.40 1.72 2k75A2 GLN 75 HG3 -0.04 0.08 -0.45 -0.04 2.39 1.95 2k75A2 GLN 75 HE21 -0.07 0.07 -0.24 -0.04 6.97 6.69 2k75A2 GLN 75 HE22 -0.07 0.01 -0.08 -0.04 7.69 7.51 2k75A2 PHE 76 H 0.15 0.80 0.22 -0.55 8.34 8.95 2k75A2 PHE 76 HA 0.03 0.12 0.90 -0.75 4.62 4.92 2k75A2 PHE 76 HB2 0.03 0.07 0.01 -0.04 3.15 3.21 2k75A2 PHE 76 HB3 0.02 0.00 -0.06 -0.04 3.06 2.98 2k75A2 PHE 76 HD2 0.00 0.01 -0.15 -0.04 7.28 7.11 2k75A2 PHE 76 HE2 0.01 0.01 -0.14 -0.04 7.38 7.21 2k75A2 PHE 76 HZ 0.02 0.00 -0.11 -0.04 7.32 7.19 2k75A2 ASN 77 H 0.16 0.21 0.13 -0.55 8.53 8.49 2k75A2 ASN 77 HA 0.12 0.04 0.31 -0.75 4.76 4.48 2k75A2 ASN 77 HB2 0.15 -0.03 -0.06 -0.04 2.88 2.91 2k75A2 ASN 77 HB3 0.29 0.19 -0.04 -0.04 2.79 3.19 2k75A2 ASN 77 HD21 0.08 0.01 0.01 -0.04 7.03 7.08 2k75A2 ASN 77 HD22 0.17 -0.00 0.03 -0.04 7.74 7.90 2k75A2 GLY 78 H 0.05 0.03 -0.62 -0.55 8.43 7.34 2k75A2 GLY 78 HA2 -0.08 -0.02 0.16 -0.51 4.01 3.56 2k75A2 GLY 78 HA3 -0.14 0.13 0.51 -0.51 4.01 4.00 2k75A2 TYR 79 H 0.19 0.45 -0.43 -0.55 8.29 7.95 2k75A2 TYR 79 HA 0.03 0.12 0.88 -0.75 4.56 4.84 2k75A2 TYR 79 HB2 0.07 0.14 0.09 -0.04 3.06 3.33 2k75A2 TYR 79 HB3 0.06 0.01 0.02 -0.04 2.98 3.03 2k75A2 TYR 79 HD2 0.05 0.02 -0.06 -0.04 7.15 7.11 2k75A2 TYR 79 HE2 0.03 -0.02 0.01 -0.04 6.85 6.83 2k75A2 LEU 80 H 0.11 0.14 0.17 -0.55 8.37 8.24 2k75A2 LEU 80 HA 0.05 0.13 0.66 -0.75 4.35 4.43 2k75A2 LEU 80 HB2 0.06 -0.01 0.14 -0.04 1.64 1.79 2k75A2 LEU 80 HB3 0.04 0.04 -0.07 -0.04 1.64 1.60 2k75A2 LEU 80 HG 0.00 0.11 -0.03 -0.04 1.64 1.69 2k75A2 LEU 80 HD13 -0.02 -0.04 -0.13 -0.04 0.93 0.70 2k75A2 LEU 80 HD23 -0.02 -0.02 -0.14 -0.04 0.89 0.68 2k75A2 SER 81 H 0.07 0.62 0.43 -0.55 8.46 9.04 2k75A2 SER 81 HA 0.06 0.21 0.70 -0.75 4.49 4.71 2k75A2 SER 81 HB2 0.04 -0.01 -0.22 -0.04 3.95 3.72 2k75A2 SER 81 HB3 0.15 -0.01 -0.38 -0.04 3.93 3.65 2k75A2 LEU 82 H 0.03 0.49 0.29 -0.55 8.37 8.63 2k75A2 LEU 82 HA 0.05 0.29 0.94 -0.75 4.35 4.87 2k75A2 LEU 82 HB2 0.02 -0.07 0.09 -0.04 1.64 1.64 2k75A2 LEU 82 HB3 0.04 0.01 -0.11 -0.04 1.64 1.54 2k75A2 LEU 82 HG 0.03 -0.01 -0.18 -0.04 1.64 1.44 2k75A2 LEU 82 HD13 0.03 -0.01 -0.18 -0.04 0.93 0.73 2k75A2 LEU 82 HD23 0.03 0.03 -0.29 -0.04 0.89 0.62 2k75A2 SER 83 H 0.08 0.88 0.32 -0.55 8.46 9.20 2k75A2 SER 83 HA 0.01 0.23 0.91 -0.75 4.49 4.89 2k75A2 SER 83 HB2 0.16 0.06 0.10 -0.04 3.95 4.23 2k75A2 SER 83 HB3 0.30 -0.04 -0.08 -0.04 3.93 4.07 2k75A2 VAL 84 H -0.02 0.91 0.44 -0.55 8.24 9.02 2k75A2 VAL 84 HA 0.10 0.08 0.87 -0.75 4.13 4.42 2k75A2 VAL 84 HB 0.02 -0.10 0.24 -0.04 2.12 2.24 2k75A2 VAL 84 HG13 0.05 0.03 -0.11 -0.04 0.97 0.90 2k75A2 VAL 84 HG23 0.01 0.03 -0.15 -0.04 0.95 0.80 2k75A2 GLY 85 H 0.15 0.20 0.19 -0.55 8.43 8.42 2k75A2 GLY 85 HA2 0.31 0.16 0.74 -0.51 4.01 4.70 2k75A2 GLY 85 HA3 0.15 0.01 0.38 -0.51 4.01 4.04 2k75A2 ASP 86 H 0.09 0.15 0.19 -0.55 8.40 8.28 2k75A2 ASP 86 HA 0.07 0.16 0.46 -0.75 4.63 4.56 2k75A2 ASP 86 HB2 0.04 -0.05 0.11 -0.04 2.71 2.77 2k75A2 ASP 86 HB3 0.04 0.05 0.09 -0.04 2.70 2.83 2k75A2 SER 87 H 0.05 -0.07 -0.33 -0.55 8.46 7.56 2k75A2 SER 87 HA 0.01 0.14 0.59 -0.75 4.49 4.47 2k75A2 SER 87 HB2 -0.03 0.03 0.10 -0.04 3.95 4.01 2k75A2 SER 87 HB3 0.00 -0.06 0.05 -0.04 3.93 3.89 2k75A2 SER 88 H 0.05 0.15 -0.47 -0.55 8.46 7.65 2k75A2 SER 88 HA 0.02 0.18 0.61 -0.75 4.49 4.54 2k75A2 SER 88 HB2 0.07 -0.08 0.11 -0.04 3.95 4.00 2k75A2 SER 88 HB3 0.06 0.11 0.04 -0.04 3.93 4.10 2k75A2 ARG 89 H 0.02 0.44 0.25 -0.55 8.46 8.61 2k75A2 ARG 89 HA 0.01 0.16 0.86 -0.75 4.34 4.62 2k75A2 ARG 89 HB2 0.01 -0.06 0.06 -0.04 1.90 1.87 2k75A2 ARG 89 HB3 0.01 -0.01 -0.04 -0.04 1.80 1.71 2k75A2 ARG 89 HG2 0.01 0.04 -0.07 -0.04 1.67 1.60 2k75A2 ARG 89 HG3 0.00 0.08 -0.46 -0.04 1.67 1.25 2k75A2 ARG 89 HD2 -0.00 0.01 -0.06 -0.04 3.22 3.13 2k75A2 ARG 89 HD3 -0.00 -0.04 -0.07 -0.04 3.22 3.07 2k75A2 ILE 90 H 0.01 0.22 0.15 -0.55 8.25 8.07 2k75A2 ILE 90 HA 0.01 0.35 1.06 -0.75 4.18 4.84 2k75A2 ILE 90 HB -0.00 -0.01 0.07 -0.04 1.89 1.90 2k75A2 ILE 90 HG12 0.01 0.01 -0.15 -0.04 1.49 1.32 2k75A2 ILE 90 HG13 0.01 -0.06 -0.46 -0.04 1.21 0.66 2k75A2 ILE 90 HG23 -0.01 -0.01 -0.21 -0.04 0.93 0.67 2k75A2 ILE 90 HD13 -0.01 -0.00 -0.14 -0.04 0.88 0.69 2k75A2 GLU 91 H 0.00 0.62 0.31 -0.55 8.60 8.99 2k75A2 GLU 91 HA 0.00 0.12 0.94 -0.75 4.29 4.59 2k75A2 GLU 91 HB2 0.01 -0.04 0.13 -0.04 2.09 2.15 2k75A2 GLU 91 HB3 0.00 0.07 0.01 -0.04 1.99 2.03 2k75A2 GLU 91 HG2 0.01 0.00 -0.06 -0.04 2.34 2.24 2k75A2 GLU 91 HG3 0.01 0.07 -0.17 -0.04 2.34 2.20 2k75A2 SER 92 H -0.00 0.14 0.15 -0.55 8.46 8.20 2k75A2 SER 92 HA -0.01 0.09 0.56 -0.75 4.49 4.39 2k75A2 SER 92 HB2 -0.01 0.05 0.04 -0.04 3.95 3.99 2k75A2 SER 92 HB3 -0.01 0.00 0.10 -0.04 3.93 3.98 2k75A2 VAL 93 H -0.00 0.47 0.33 -0.55 8.24 8.48 2k75A2 VAL 93 HA -0.00 0.08 0.82 -0.75 4.13 4.27 2k75A2 VAL 93 HB -0.00 0.13 -0.05 -0.04 2.12 2.16 2k75A2 VAL 93 HG13 -0.00 -0.03 -0.23 -0.04 0.97 0.67 2k75A2 VAL 93 HG23 0.00 0.01 -0.27 -0.04 0.95 0.65 2k75A2 ASN 94 H -0.00 0.10 -0.00 -0.55 8.53 8.08 2k75A2 ASN 94 HA -0.00 0.19 0.86 -0.75 4.76 5.05 2k75A2 ASN 94 HB2 -0.00 -0.06 0.11 -0.04 2.88 2.88 2k75A2 ASN 94 HB3 -0.01 0.03 0.01 -0.04 2.79 2.79 2k75A2 ASN 94 HD21 -0.01 -0.00 -0.11 -0.04 7.03 6.87 2k75A2 ASN 94 HD22 -0.00 0.00 -0.08 -0.04 7.74 7.62 2k75A2 VAL 95 H -0.01 0.15 0.11 -0.55 8.24 7.95 2k75A2 VAL 95 HA -0.01 0.14 0.91 -0.75 4.13 4.43 2k75A2 VAL 95 HB -0.01 0.10 0.00 -0.04 2.12 2.17 2k75A2 VAL 95 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.82 2k75A2 VAL 95 HG23 -0.01 -0.01 0.08 -0.04 0.95 0.96 2k75A2 ASN 96 H -0.01 0.14 0.09 -0.55 8.53 8.21 2k75A2 ASN 96 HA -0.01 0.07 0.51 -0.75 4.76 4.58 2k75A2 ASN 96 HB2 -0.00 -0.01 0.03 -0.04 2.88 2.86 2k75A2 ASN 96 HB3 -0.01 0.02 0.02 -0.04 2.79 2.78 2k75A2 ASN 96 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.99 2k75A2 ASN 96 HD22 0.00 0.02 -0.05 -0.04 7.74 7.66 2k75A2 ILE 97 H -0.01 0.09 0.00 -0.55 8.25 7.78 2k75A2 ILE 97 HA -0.03 0.19 0.73 -0.75 4.18 4.31 2k75A2 ILE 97 HB -0.03 -0.05 0.13 -0.04 1.89 1.90 2k75A2 ILE 97 HG12 -0.02 0.12 -0.31 -0.04 1.49 1.24 2k75A2 ILE 97 HG13 -0.02 -0.02 -0.45 -0.04 1.21 0.69 2k75A2 ILE 97 HG23 -0.05 0.03 -0.04 -0.04 0.93 0.82 2k75A2 ILE 97 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.76 2k75A2 PRO 98 HA -0.01 -0.03 0.36 -0.51 4.44 4.24 2k75A2 PRO 98 HB2 -0.02 0.06 -0.02 -0.04 2.28 2.26 2k75A2 PRO 98 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.02 2k75A2 PRO 98 HG2 -0.01 0.05 0.01 -0.04 2.03 2.04 2k75A2 PRO 98 HG3 -0.01 -0.01 -0.01 -0.04 2.03 1.97 2k75A2 PRO 98 HD2 -0.02 0.16 0.06 -0.04 3.68 3.84 2k75A2 PRO 98 HD3 -0.01 0.05 -0.37 -0.04 3.65 3.28 2k75A2 LEU 99 H -0.02 0.04 0.11 -0.55 8.37 7.95 2k75A2 LEU 99 HA -0.09 -0.08 0.36 -0.75 4.35 3.78 2k75A2 LEU 99 HB2 -0.04 -0.07 -0.16 -0.04 1.64 1.33 2k75A2 LEU 99 HB3 -0.06 0.17 0.18 -0.04 1.64 1.88 2k75A2 LEU 99 HG -0.09 -0.04 0.00 -0.04 1.64 1.47 2k75A2 LEU 99 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.83 2k75A2 LEU 99 HD23 -0.16 -0.01 -0.19 -0.04 0.89 0.50 2k75A2 GLU 100 H -0.12 0.09 -0.09 -0.55 8.60 7.93 2k75A2 GLU 100 HA -0.23 0.06 0.57 -0.75 4.29 3.93 2k75A2 GLU 100 HB2 -0.11 0.21 -0.28 -0.04 2.09 1.86 2k75A2 GLU 100 HB3 -0.08 -0.02 0.10 -0.04 1.99 1.94 2k75A2 GLU 100 HG2 -0.24 -0.02 -0.07 -0.04 2.34 1.97 2k75A2 GLU 100 HG3 -0.31 -0.02 0.03 -0.04 2.34 2.00 2k75A2 HIS 101 H -0.13 0.10 -0.01 -0.55 8.41 7.83 2k75A2 HIS 101 HA -0.12 -0.04 0.41 -0.75 4.63 4.13 2k75A2 HIS 101 HB2 -0.01 0.22 -0.04 -0.04 3.26 3.39 2k75A2 HIS 101 HB3 0.02 0.00 0.02 -0.04 3.20 3.19 2k75A2 HIS 101 HD2 -0.07 -0.02 0.06 -0.04 6.97 6.88 2k75A2 HIS 101 HE1 -0.01 0.00 -0.02 -0.04 7.75 7.68 2k75A2 HIS 102 H 0.28 0.22 0.14 -0.55 8.41 8.51 2k75A2 HIS 102 HA 0.12 0.19 0.64 -0.75 4.63 4.83 2k75A2 HIS 102 HB2 -0.03 -0.13 0.09 -0.04 3.26 3.15 2k75A2 HIS 102 HB3 0.05 0.12 -0.11 -0.04 3.20 3.21 2k75A2 HIS 102 HD2 -0.01 0.02 -0.06 -0.04 6.97 6.87 2k75A2 HIS 102 HE1 -0.18 0.05 -0.04 -0.04 7.75 7.53 2k75A2 HIS 103 H 0.41 0.16 0.15 -0.55 8.41 8.59 2k75A2 HIS 103 HA 0.14 0.13 0.46 -0.75 4.63 4.61 2k75A2 HIS 103 HB2 0.21 0.03 0.10 -0.04 3.26 3.57 2k75A2 HIS 103 HB3 0.12 0.06 0.16 -0.04 3.20 3.50 2k75A2 HIS 103 HD2 0.04 0.26 0.01 -0.04 6.97 7.24 2k75A2 HIS 103 HE1 0.03 0.05 0.04 -0.04 7.75 7.82 2k75A2 HIS 104 H -1.62 0.06 -0.06 -0.55 8.41 6.24 2k75A2 HIS 104 HA -0.72 0.01 0.24 -0.75 4.63 3.41 2k75A2 HIS 104 HB2 -0.99 -0.07 -0.18 -0.04 3.26 1.98 2k75A2 HIS 104 HB3 -0.49 0.24 -0.17 -0.04 3.20 2.74 2k75A2 HIS 104 HD2 -0.20 0.02 0.00 -0.04 6.97 6.75 2k75A2 HIS 104 HE1 -0.11 -0.00 0.01 -0.04 7.75 7.60 2k75A2 HIS 105 H -0.03 -0.19 -1.24 -0.55 8.41 6.40 2k75A2 HIS 105 HA -0.03 0.07 0.58 -0.75 4.63 4.49 2k75A2 HIS 105 HB2 0.15 -0.07 0.02 -0.04 3.26 3.32 2k75A2 HIS 105 HB3 0.05 -0.01 -0.02 -0.04 3.20 3.17 2k75A2 HIS 105 HD2 0.03 -0.06 0.03 -0.04 6.97 6.92 2k75A2 HIS 105 HE1 0.05 -0.04 0.05 -0.04 7.75 7.77 2k75A2 HIS 106 H 0.11 0.11 0.07 -0.55 8.41 8.16 2k75A2 HIS 106 HA 0.03 0.14 0.36 -0.75 4.63 4.41 2k75A2 HIS 106 HB2 -0.05 0.10 -0.27 -0.04 3.26 3.00 2k75A2 HIS 106 HB3 -0.09 0.02 -0.06 -0.04 3.20 3.02 2k75A2 HIS 106 HD2 -0.03 -0.00 0.01 -0.04 6.97 6.90 2k75A2 HIS 106 HE1 -0.00 -0.00 0.01 -0.04 7.75 7.71